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Edeine F

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 47adfdd2-444c-421f-99b8-001af499a054
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2R,6S,7R)-6-amino-2-[[(2S)-3-amino-2-[[(3R)-3-amino-3-hydroxypropanoyl]-[(2S)-3-amino-2-phenylpropanoyl]amino]propanoyl]amino]-9-[[2-[3-[4-(diaminomethylideneamino)butylamino]propylamino]acetyl]amino]-7-hydroxy-9-oxononanoic acid
SMILES (Canonical) C1=CC=C(C=C1)C(CN)C(=O)N(C(CN)C(=O)NC(CCCC(C(CC(=O)NC(=O)CNCCCNCCCCN=C(N)N)O)N)C(=O)O)C(=O)CC(N)O
SMILES (Isomeric) C1=CC=C(C=C1)[C@@H](CN)C(=O)N([C@@H](CN)C(=O)N[C@H](CCC[C@@H]([C@@H](CC(=O)NC(=O)CNCCCNCCCCN=C(N)N)O)N)C(=O)O)C(=O)C[C@H](N)O
InChI InChI=1S/C34H60N12O9/c35-18-22(21-8-2-1-3-9-21)32(53)46(30(51)17-27(38)48)25(19-36)31(52)44-24(33(54)55)11-6-10-23(37)26(47)16-28(49)45-29(50)20-42-14-7-13-41-12-4-5-15-43-34(39)40/h1-3,8-9,22-27,41-42,47-48H,4-7,10-20,35-38H2,(H,44,52)(H,54,55)(H4,39,40,43)(H,45,49,50)/t22-,23+,24-,25+,26-,27-/m1/s1
InChI Key WMAKHNPKGVNAJY-DDURVGIBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H60N12O9
Molecular Weight 780.90 g/mol
Exact Mass 780.46062154 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -8.20
Atomic LogP (AlogP) -4.84
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 28

Synonyms

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71750-64-6
(2R,6S,7R)-6-amino-2-[[(2S)-3-amino-2-[[(3R)-3-amino-3-hydroxypropanoyl]-[(2S)-3-amino-2-phenylpropanoyl]amino]propanoyl]amino]-9-[[2-[3-[4-(diaminomethylideneamino)butylamino]propylamino]acetyl]amino]-7-hydroxy-9-oxononanoic acid
DTXSID10992386
1-(D-3-Phenyl-beta-alanine)edeine B1
Edeine B1, 1-(3-phenyl-beta-alanine)-
6-Amino-2-({3-amino-2-[(3-amino-3-hydroxypropanoyl)(3-amino-2-phenylpropanoyl)amino]-1-hydroxypropylidene}amino)-9-[(N-{3-[(4-carbamimidamidobutyl)amino]propyl}glycyl)imino]-7,9-dihydroxynonanoic acid

2D Structure

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2D Structure of Edeine F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6818 68.18%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7140 71.40%
OATP2B1 inhibitior - 0.5797 57.97%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7300 73.00%
P-glycoprotein inhibitior + 0.7376 73.76%
P-glycoprotein substrate + 0.8003 80.03%
CYP3A4 substrate + 0.6856 68.56%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.7855 78.55%
CYP3A4 inhibition - 0.9146 91.46%
CYP2C9 inhibition - 0.9042 90.42%
CYP2C19 inhibition - 0.8411 84.11%
CYP2D6 inhibition - 0.8831 88.31%
CYP1A2 inhibition - 0.8455 84.55%
CYP2C8 inhibition + 0.5637 56.37%
CYP inhibitory promiscuity - 0.9902 99.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6499 64.99%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.7400 74.00%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4189 41.89%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5181 51.81%
skin sensitisation - 0.8600 86.00%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7330 73.30%
Acute Oral Toxicity (c) III 0.5821 58.21%
Estrogen receptor binding + 0.7870 78.70%
Androgen receptor binding + 0.7437 74.37%
Thyroid receptor binding + 0.5303 53.03%
Glucocorticoid receptor binding + 0.5381 53.81%
Aromatase binding + 0.6212 62.12%
PPAR gamma + 0.7134 71.34%
Honey bee toxicity - 0.7931 79.31%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.7020 70.20%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.41% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.07% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.35% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 94.43% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.10% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 92.84% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.91% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 89.08% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.55% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.98% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.61% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.11% 98.05%
CHEMBL3902 P09211 Glutathione S-transferase Pi 86.69% 93.81%
CHEMBL3891 P07384 Calpain 1 86.54% 93.04%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.32% 82.86%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.95% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.93% 95.00%
CHEMBL5028 O14672 ADAM10 85.66% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.51% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.31% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.48% 93.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.08% 96.03%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 83.06% 81.58%
CHEMBL340 P08684 Cytochrome P450 3A4 82.48% 91.19%
CHEMBL2535 P11166 Glucose transporter 81.37% 98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Chiliadenus montanus
Tessaria absinthioides

Cross-Links

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PubChem 194407
LOTUS LTS0241877
wikiData Q104993053